[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate

C16H18N2O5S — CID 2083531

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCCOC(=O)NC(=O)COC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C16H18N2O5S/c1-2-22-16(21)18-13(19)10-23-15(20)9-5-8-14-17-11-6-3-4-7-12(11)24-14/h3-4,6-7H,2,5,8-10H2,1H3,(H,18,19,21)
InChIKeyVRIUPDABBMFPHK-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.43
Rot. Bonds7

About [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate

[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 2083531) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID2083531
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCCOC(=O)NC(=O)COC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C16H18N2O5S/c1-2-22-16(21)18-13(19)10-23-15(20)9-5-8-14-17-11-6-3-4-7-12(11)24-14/h3-4,6-7H,2,5,8-10H2,1H3,(H,18,19,21)
InChIKeyVRIUPDABBMFPHK-UHFFFAOYSA-N
XLogP2.43
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate (CID 2083531) is [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate is CCOC(=O)NC(=O)COC(=O)CCCc1nc2ccccc2s1.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is VRIUPDABBMFPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-2-22-16(21)18-13(19)10-23-15(20)9-5-8-14-17-11-6-3-4-7-12(11)24-14/h3-4,6-7H,2,5,8-10H2,1H3,(H,18,19,21).
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 350.40 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 2083531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).